CID 451787

Lancilactone a

Structural Information

Molecular Formula
C30H40O5
SMILES
CC1=CCC(OC1=O)[C@@H](C)C2CC[C@@]3([C@@]2(CCC4=C3C[C@H]([C@@H]5C(=C4)C=CC(=O)OC5(C)C)O)C)C
InChI
InChI=1S/C30H40O5/c1-17-7-9-24(34-27(17)33)18(2)21-12-14-30(6)22-16-23(31)26-20(8-10-25(32)35-28(26,3)4)15-19(22)11-13-29(21,30)5/h7-8,10,15,18,21,23-24,26,31H,9,11-14,16H2,1-6H3/t18-,21?,23+,24?,26-,29+,30-/m0/s1
InChIKey
XOZSMWFUVBFKTJ-LSSAJNPKSA-N
Compound name
(9S,10R,13R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.28757 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.29485 213.7
[M+Na]+ 503.27679 221.0
[M-H]- 479.28029 223.8
[M+NH4]+ 498.32139 226.7
[M+K]+ 519.25073 217.7
[M+H-H2O]+ 463.28483 209.8
[M+HCOO]- 525.28577 219.0
[M+CH3COO]- 539.30142 220.0
[M+Na-2H]- 501.26224 210.7
[M]+ 480.28702 209.2
[M]- 480.28812 209.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.